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For two-dimensional (2D) materials, a pure large out-of-plane piezoelectricresponse, compatible with the nowadays bottom/top gate technologies, is highlydesired. In this work, the piezoelectric properties of penta-graphene (CCC)monolayer are studied with pure out-of-plane piezoelectric effect by densityfunctional theory (DFT). However, the $d_{36}$ is very small, and only -0.065pm/V. Two strategies are proposed to enhance piezoelectric properties of CCCmonolayer. Firstly, both biaxial and uniaxial strains are applied, but theenhancement is very small, and at -2\% biaxial (-4\% uniaxial) strain, the$d_{36}$ is increased only by 3.1\% (13.9\%). Secondly, a Janus penta-monolayer(CCB) is constructed by replacing the top C (B) atomic layer in monolayer CCC[pentagonal $\mathrm{CB_2}$ monolayer (CBB)] with B (C) atoms, which showsdynamic and mechanical stability. Fortunately, the pure out-of-planepiezoelectric effect of CCB monolayer still holds, and exhibits a band gap. Thecalculated $d_{31}$ and $d_{32}$ are -0.505 pm/V and 0.273 pm/V, respectively,which are very larger than $d_{36}$ of CCC monolayer. The out-of-planepiezoelectricity $d_{31}$ of CCB monolayer is obviously higher compared withmany other 2D known materials. Moreover, its room-temperature electronicmobility along y direction is as high as 8865.23 $\mathrm{cm^2V^{-1}s^{-1}}$.Our works provide a new way to achieve pure out-of-plane piezoelectric effect,which is highly desirable for ultrathin piezoelectric devices.

Tuning pure out-of-plane piezoelectric effect of penta-graphene: a first-principle study